14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C114H72N8OS — CID 163945515

About 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 163945515) has the molecular formula C114H72N8OS and a molecular weight of 1601.95 g/mol. Its IUPAC name is 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 163945515
• Molecular Formula: C114H72N8OS
• Molecular Weight: 1601.95 g/mol
• Exact Mass: 1600.55
• IUPAC Name: 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)cc1
• InChI: InChI=1S/C57H36N4O.C57H36N4S/c1-5-17-37(18-6-1)42-34-46(38-19-7-2-8-20-38)58-49(35-42)45-33-41(57-59-47(39-21-9-3-10-22-39)36-48(60-57)40-23-11-4-12-24-40)29-30-51(45)61-50-27-15-13-25-43(50)55-52(61)31-32-54-56(55)44-26-14-16-28-53(44)62-54;1-5-17-37(18-6-1)46-34-42(35-47(58-46)38-19-7-2-8-20-38)45-33-41(57-59-48(39-21-9-3-10-22-39)36-49(60-57)40-23-11-4-12-24-40)29-30-51(45)61-50-27-15-13-25-43(50)55-52(61)31-32-54-56(55)44-26-14-16-28-53(44)62-54/h2*1-36H
• InChIKey: RUSQLIPNKQDQRF-UHFFFAOYSA-N
• XLogP: 30.21
• TPSA: 100.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1601.95
LogP ≤ 5	30.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 163945515) is 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)cc1.

What is the InChIKey of 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is RUSQLIPNKQDQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O.C57H36N4S/c1-5-17-37(18-6-1)42-34-46(38-19-7-2-8-20-38)58-49(35-42)45-33-41(57-59-47(39-21-9-3-10-22-39)36-48(60-57)40-23-11-4-12-24-40)29-30-51(45)61-50-27-15-13-25-43(50)55-52(61)31-32-54-56(55)44-26-14-16-28-53(44)62-54;1-5-17-37(18-6-1)46-34-42(35-47(58-46)38-19-7-2-8-20-38)45-33-41(57-59-48(39-21-9-3-10-22-39)36-49(60-57)40-23-11-4-12-24-40)29-30-51(45)61-50-27-15-13-25-43(50)55-52(61)31-32-54-56(55)44-26-14-16-28-53(44)62-54/h2*1-36H.

What are the key properties of 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1601.95 g/mol, XLogP of 30.21, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 163945515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).